|
OALib Journal期刊
ISSN: 2333-9721
费用：99美元
|
|
|
|
四氮烯异构体的密度泛函理论研究(英)
Keywords: 物理化学,四氮烯,异构体,分子结构,密度泛函理论
Abstract:
采用密度泛函理论对四氮烯起爆药的异构体进行研究。在B3LYP/6-311+G**水平下对四氮烯三种异构体分子的几何结构进行全优化计算。计算结果表明，(Ⅲ)的总能量比(Ⅰ)和(Ⅱ)都低，这说明(Ⅲ)是最稳定的分子结构，这与四氮烯的晶体结构和(Ⅲ)非常相近这一事实一致。对三种异构体分子的红外振动计算结果表明，它们的分子中都不存在虚频，由此说明这三种异构体都是可能存在的结构。由三种异构体分子的NBO电荷可以看出，(Ⅲ)分子中的原子排列比(Ⅰ)和(Ⅱ)便于分子中电荷的分散。前线轨道分析结果表明：N(8)是(Ⅲ)分子中最活跃的原子，在(Ⅲ)被活化的时候，N（8）—N（12）键先断裂。
| [1] | Hoffmann K A,Roth R,Aliphatic diazonium salts,Chemische Berichte,1910.
|
| [2] | Patinkin Seymour H,Horwitzan Jerome P,Lieber Eugene,The structure of tetrazene,Journal of the American Chemical Society,1954.
|
| [3] | Duke J R C,X-ray crystal and molecular structure of \'tetrazene\',(\'tetracene\'),C2H8N10O,Chemical Communications,1971(1).
|
| [4] | Sheng Di-lun,Huang Hao-chuan,The quantum chemical study of tetrazene,Chicago,Illinois:IIT Research Institute,1986.
|
| [5] | George C Mei,James W Pickett,Molecular modeling of tetrazene decomposition,Propellants,Explosives,Pyrotechnics,1998.
|
| [6] | Bird R,Power A J,Thermal decomposition of tetrazene at 90 ℃[ADA056265],1986.
|
| [7] | Becke A D,Density-functional thermochemistry.Ⅲ.The role of exact exchanges,Journal of Chemical Physics,1993.
|
| [8] | Lee C,Yang W,Parr R G,Development of the colle-salvetti correlation-energy formula into a functional of the electron density,Physical Review B,1988.
|
| [9] | Reed A E,Weinstock R B,Weinhold F,Natural population analysis,Journal of Chemical Physics,1985.
|
| [10] | Frisch M J,Trucks G W,Schlegel H B,GAUSSIAN 98,Revision A.7,Pittsburgh,PA:Gaussian,Inc,1998.
|
| [11] | Zhang Dan-dan,Study on the fragmentation of nitrophenol compounds and tetrazene by mass spectrometry,北京:北京理工大学出版社,2006.
|
Full-Text
|
|
Contact Us
service@oalib.com QQ:3279437679 
WhatsApp +8615387084133
|
|
